methyl 2-[4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

C25H20N2O6S — CID 4696094

IUPACmethyl 2-[4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)C2c2ccc(O)cc2)nc1C
InChIInChI=1S/C25H20N2O6S/c1-14-22(24(32)33-2)34-25(26-14)27-20(16-9-11-17(28)12-10-16)19(21(30)23(27)31)18(29)13-8-15-6-4-3-5-7-15/h3-13,20,28,30H,1-2H3
InChIKeyBKBSCEVOEXEECP-UHFFFAOYSA-N
MW476.51 g/mol
LogP4.13
Rot. Bonds6

About methyl 2-[4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4696094) has the molecular formula C25H20N2O6S and a molecular weight of 476.51 g/mol. Its IUPAC name is methyl 2-[4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID4696094
Molecular FormulaC25H20N2O6S
Molecular Weight476.51 g/mol
Exact Mass476.10
IUPAC Namemethyl 2-[4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)C2c2ccc(O)cc2)nc1C
InChIInChI=1S/C25H20N2O6S/c1-14-22(24(32)33-2)34-25(26-14)27-20(16-9-11-17(28)12-10-16)19(21(30)23(27)31)18(29)13-8-15-6-4-3-5-7-15/h3-13,20,28,30H,1-2H3
InChIKeyBKBSCEVOEXEECP-UHFFFAOYSA-N
XLogP4.13
TPSA117.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[(2S)-2-(4-chlorophenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 27305587
methyl 2-[2-(4-tert-butylphenyl)-4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6188843
methyl 2-[4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6188846
methyl 2-[4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6188849
ethyl 2-[4-hydroxy-2-(4-methoxyphenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6188909
ethyl 2-[4-hydroxy-5-oxo-2-phenyl-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4696134
prop-2-enyl 2-[4-hydroxy-2-(4-methylphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4696186
ethyl 2-[4-hydroxy-2-(4-nitrophenyl)-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6188884
ethyl 2-[4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2-(4-propoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4696156
prop-2-enyl 2-[2-(4-ethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 4696195
4-hydroxy-2-(4-methoxyphenyl)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4696770
prop-2-enyl 2-[4-hydroxy-5-oxo-3-[(E)-3-phenylprop-2-enoyl]-2-(4-propoxyphenyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 6188950

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4696094) is methyl 2-[4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)C2c2ccc(O)cc2)nc1C.
What is the InChIKey of methyl 2-[4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is BKBSCEVOEXEECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O6S/c1-14-22(24(32)33-2)34-25(26-14)27-20(16-9-11-17(28)12-10-16)19(21(30)23(27)31)18(29)13-8-15-6-4-3-5-7-15/h3-13,20,28,30H,1-2H3.
What are the key properties of methyl 2-[4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 476.51 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-hydroxy-2-(4-hydroxyphenyl)-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4696094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).